Publications of Matthias Scheffler

Kratzer, P., A. Chakrabarti, Q.K.K. Liu and M. Scheffler: Theory of shape evolution of InAs quantum dots on In_0:5Ga_0:5As/InP(001) substrate. New Journal of Physics 11, 073018 (2009).

Ren, X., P. Rinke and M. Scheffler: Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B 80 (4), 045402 (2009).

Blum, V., R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).

Richter, M., A. Carmele, S. Butscher, N. Bücking, F. Milde, P. Kratzer, M. Scheffler and A. Knorr: Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells. Journal of Applied Physics 105 (12), 122409 (2009).

Carrasco, J., A. Michaelides and M. Scheffler: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), 184707–1-184707–11 (2009).

Carlsson, J.M., F. Hanke, S. Linic and M. Scheffler: Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters 102 (16), 166104 (2009).

Jiang, H., R.I. Gómez-Abal, P. Rinke and M. Scheffler: Localized and itinerant states in lanthanide oxides united by GW @ LDA + U. Physical Review Letters 102 (12), 126403 (2009).

Hülsen, B., M. Scheffler and P. Kratzer: Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: A combined density functional theory and cluster expansion study. Physical Review B 79 (9), 094407 (2009).

Tkatchenko, A. and M. Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 102 (7), 073005 (2009).

Meskine, H., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

Rinke, P., A. Janotti, M. Scheffler and C.G. Van de Walle: Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters 102 (2), 026402 (2009).

Piccinin, S., C. Stampfl and M. Scheffler: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), 1467–1475 (2009).

Richter, M., S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler and A. Knorr: Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics 48, 281–292 (2009).

Li, B., A. Michaelides and M. Scheffler: How strong is the bond between water and salt? Surface Science 602 (23), L135–L138 (2008).

Santra, B., A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics 129 (19), 194111–1-194111–14 (2008).

Gómez-Abal, R., X. Li, M. Scheffler and C. Ambrosch-Draxl: Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters 101 (10), 106404 (2008).

Hortamani, M., L. Sandratskii, P. Kratzer, I. Mertig and M. Scheffler: Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study. Physical Review B 78 (10), 104402–1-104402–9 (2008).

Singh, A.K., A. Janotti, M. Scheffler and C.G. Van de Walle: Sources of electrical conductivity in SnO₂. Physical Review Letters 101 (5), 055502 (2008).

Freysoldt, C., P. Eggert, P. Rinke, A. Schindlmayr and M. Scheffler: Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. Physical Review B 77 (23), 235428 (2008).

Buecking, N., P. Kratzer, M. Scheffler and A. Knorr: Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface. Physical Review B 77 (23), 233305–1-233305–4 (2008).